Semigrand canonical Monte Carlo simulation with the Gibbs-Duhem integration technique: Formulation for alloy phase diagrams and attempt on InxGa1-xN/GaN

A. Mori, B. B. Laird, Y. Kangawa, T. Ito, A. Koukitu

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We give formulation for the Gibbs-Duhem integration (GDI) method in the semigrand canonical (SGC) ensemble in which the total number of particles N is fixed with the chemical potential differences between species Δμi (≡μi - μ1; i = 2, 3, ...) specified. For a binary system in the isobaric SGC ensemble, the equation to be integrated in the T-Δμ plane is d(Δμeq)/dT = -Δh/TΔx, where Δμeq gives Δμ at equilibrium between phases I and II at temperature T, Δh represents enthalpy difference hII - hI, and Δx represents the composition differences xII - xI. Attempting application of SGC Monte Carlo simulation with the GDI technique to a pseudobinary semiconductor alloy, InxGa1 - xN, is presented, the preliminary result of which reflects the asymmetric nature of an excess energy curve calculated on the basis of an empirical interatomic potential used in the present Monte Carlo simulation.

Original languageEnglish
Pages (from-to)S21-S29
JournalRussian Journal of Physical Chemistry A
Volume77
Issue numberSUPPL. 1
Publication statusPublished - Jul 1 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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